7XDH
 
 | | Crystal structure of a dimeric interlocked parallel G-quadruplex | | Descriptor: | DNA (5'-D(*GP*GP*GP*GP*TP*GP*GP*GP*AP*GP*GP*AP*GP*GP*GP*T)-3'), POTASSIUM ION | | Authors: | Ngo, K.H, Liew, C.W, Lattmann, S, Winnerdy, F.R, Phan, A.T. | | Deposit date: | 2022-03-27 | | Release date: | 2022-04-20 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (1.83 Å) | | Cite: | Crystal structures of an HIV-1 integrase aptamer: Formation of a water-mediated A.G.G.G.G pentad in an interlocked G-quadruplex.
Biochem.Biophys.Res.Commun., 613, 2022
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7XIE
 | | Crystal structure of a dimeric interlocked parallel G-quadruplex | | Descriptor: | DNA (5'-D(*GP*GP*GP*GP*TP*GP*GP*GP*GP*GP*GP*TP*GP*GP*GP*T)-3'), POTASSIUM ION | | Authors: | Ngo, K.H, Liew, C.W, Lattmann, S, Winnerdy, F.R, Phan, A.T. | | Deposit date: | 2022-04-13 | | Release date: | 2023-02-15 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (1.97 Å) | | Cite: | Crystal structures of an HIV-1 integrase aptamer: Formation of a water-mediated A•G•G•G•G pentad in an interlocked G-quadruplex.
Biochem.Biophys.Res.Commun., 613, 2022
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7XH9
 | | Crystal structure of a dimeric interlocked parallel G-quadruplex | | Descriptor: | DNA (5'-D(*GP*GP*GP*GP*TP*GP*GP*GP*CP*GP*GP*TP*GP*GP*GP*T)-3'), POTASSIUM ION, STRONTIUM ION | | Authors: | Ngo, K.H, Liew, C.W, Lattmann, S, Winnerdy, F.R, Phan, A.T. | | Deposit date: | 2022-04-07 | | Release date: | 2023-02-15 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (1.63 Å) | | Cite: | Crystal structures of an HIV-1 integrase aptamer: Formation of a water-mediated A.G.G.G.G pentad in an interlocked G-quadruplex.
Biochem.Biophys.Res.Commun., 613, 2022
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6HSX
 | | Thrombin in Complex with a D-Phe-Pro-diaminopyridine derivative | | Descriptor: | (2~{S})-1-[(2~{R})-2-azanyl-3-phenyl-propanoyl]-~{N}-[[2,6-bis(azanyl)pyridin-4-yl]methyl]pyrrolidine-2-carboxamide, 2-acetamido-2-deoxy-beta-D-glucopyranose, DIMETHYL SULFOXIDE, ... | | Authors: | Ngo, K, Heine, A, Klebe, G. | | Deposit date: | 2018-10-02 | | Release date: | 2019-10-23 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.56 Å) | | Cite: | Protein-Induced Change in Ligand Protonation during Trypsin and Thrombin Binding: Hint on Differences in Selectivity Determinants of Both Proteins?
J.Med.Chem., 63, 2020
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7X7G
 | | Crystal structure of a dimeric interlocked parallel G-quadruplex | | Descriptor: | DNA (5'-D(*GP*GP*GP*GP*TP*GP*GP*GP*AP*GP*GP*TP*GP*GP*GP*T)-3'), POTASSIUM ION | | Authors: | Ngo, K.H, Liew, C.W, Lattmann, S, Winnerdy, F.R, Phan, A.T. | | Deposit date: | 2022-03-09 | | Release date: | 2022-04-20 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (2.19 Å) | | Cite: | Crystal structures of an HIV-1 integrase aptamer: Formation of a water-mediated A.G.G.G.G pentad in an interlocked G-quadruplex.
Biochem.Biophys.Res.Commun., 613, 2022
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7XHD
 | | Crystal structure of a dimeric interlocked parallel G-quadruplex | | Descriptor: | DNA (5'-D(*GP*GP*GP*GP*TP*GP*GP*GP*TP*GP*GP*TP*GP*GP*GP*T)-3'), POTASSIUM ION | | Authors: | Ngo, K.H, Liew, C.W, Lattmann, S, Winnerdy, F.R, Phan, A.T. | | Deposit date: | 2022-04-08 | | Release date: | 2023-02-15 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (1.66 Å) | | Cite: | Crystal structures of an HIV-1 integrase aptamer: Formation of a water-mediated A•G•G•G•G pentad in an interlocked G-quadruplex.
Biochem.Biophys.Res.Commun., 613, 2022
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6YDY
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6QL0
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6T3Q
 | | Thrombin in Complex with a D-Phe-Pro-2-aminopyridine derivative | | Descriptor: | (2~{S})-1-[(2~{R})-2-azanyl-3-phenyl-propanoyl]-~{N}-[(2-azanylpyridin-4-yl)methyl]pyrrolidine-2-carboxamide, 2-acetamido-2-deoxy-beta-D-glucopyranose, GLYCEROL, ... | | Authors: | Ngo, K, Collins, C, Heine, A, Klebe, G. | | Deposit date: | 2019-10-11 | | Release date: | 2020-05-13 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.33 Å) | | Cite: | Protein-Induced Change in Ligand Protonation during Trypsin and Thrombin Binding: Hint on Differences in Selectivity Determinants of Both Proteins?
J.Med.Chem., 63, 2020
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6TDT
 | | Thrombin in Complex with a D-DiPhe-Pro-p-pyridine derivative | | Descriptor: | (2~{S})-1-[(2~{R})-2-azanyl-3,3-diphenyl-propanoyl]-~{N}-(pyridin-4-ylmethyl)pyrrolidine-2-carboxamide, 2-acetamido-2-deoxy-beta-D-glucopyranose, DIMETHYL SULFOXIDE, ... | | Authors: | Ngo, K, Heine, A, Klebe, G. | | Deposit date: | 2019-11-10 | | Release date: | 2020-05-13 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.53 Å) | | Cite: | Protein-Induced Change in Ligand Protonation during Trypsin and Thrombin Binding: Hint on Differences in Selectivity Determinants of Both Proteins?
J.Med.Chem., 63, 2020
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6T56
 | | Thrombin in Complex with Benzylamine | | Descriptor: | 2-acetamido-2-deoxy-beta-D-glucopyranose, BENZYLAMINE, GLYCEROL, ... | | Authors: | Ngo, K, Abazi, N, Heine, A, Klebe, G. | | Deposit date: | 2019-10-15 | | Release date: | 2020-11-18 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.31 Å) | | Cite: | Thrombin in Complex with Benzylamine
To Be Published
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6T57
 | | Thrombin in Complex with a D-Phe-Pro-N-amidinopiperidine Derivative | | Descriptor: | (2~{S})-1-[(2~{R})-2-azanyl-3-phenyl-propanoyl]-~{N}-[(1-carbamimidoylpiperidin-4-yl)methyl]pyrrolidine-2-carboxamide, 2-acetamido-2-deoxy-beta-D-glucopyranose, DIMETHYL SULFOXIDE, ... | | Authors: | Ngo, K, Abazi, N, Heine, A, Klebe, G. | | Deposit date: | 2019-10-15 | | Release date: | 2020-11-18 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.57 Å) | | Cite: | Thrombin in Complex with a D-Phe-Pro-N-amidinopiperidine Derivative
To Be Published
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6T5W
 | | Cationic Trypsin in Complex with a D-Phe-Pro-p-aminopyridine Derivative (cocrystallizaton at 291 K) | | Descriptor: | (2~{S})-1-[(2~{R})-2-azanyl-3-phenyl-propanoyl]-~{N}-[(6-azanylpyridin-3-yl)methyl]pyrrolidine-2-carboxamide, CALCIUM ION, Cationic Trypsin, ... | | Authors: | Ngo, K, Heine, A, Klebe, G. | | Deposit date: | 2019-10-17 | | Release date: | 2020-05-13 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.13 Å) | | Cite: | Protein-Induced Change in Ligand Protonation during Trypsin and Thrombin Binding: Hint on Differences in Selectivity Determinants of Both Proteins?
J.Med.Chem., 63, 2020
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6T55
 | | Thrombin in Complex with Methylbenzylamine | | Descriptor: | 1-(4-methylphenyl)methanamine, 2-acetamido-2-deoxy-beta-D-glucopyranose, GLYCEROL, ... | | Authors: | Ngo, K, Abazi, N, Heine, A, Klebe, G. | | Deposit date: | 2019-10-15 | | Release date: | 2020-11-18 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.39 Å) | | Cite: | Thrombin in Complex with Methylbenzylamine
To Be Published
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6T53
 | | Thrombin in Complex with a D-Phe-Pro-p-benzylamine derivative | | Descriptor: | (2~{S})-~{N}-[[4-(aminomethyl)phenyl]methyl]-1-[(2~{R})-2-azanyl-3-phenyl-propanoyl]pyrrolidine-2-carboxamide, 2-acetamido-2-deoxy-beta-D-glucopyranose, DIMETHYL SULFOXIDE, ... | | Authors: | Ngo, K, Abazi, N, Heine, A, Klebe, G. | | Deposit date: | 2019-10-15 | | Release date: | 2020-11-18 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.35 Å) | | Cite: | Thrombin in Complex with a D-Phe-Pro-p-benzylamine derivative
To Be Published
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6T3M
 | | Thrombin in Complex with a D-Phe-Pro-p-phenol derivative | | Descriptor: | (2~{S})-1-[(2~{R})-2-azanyl-3-phenyl-propanoyl]-~{N}-[(4-hydroxyphenyl)methyl]pyrrolidine-2-carboxamide, 2-acetamido-2-deoxy-beta-D-glucopyranose, Hirudin variant-2, ... | | Authors: | Ngo, K, Collins, C, Heine, A, Klebe, G. | | Deposit date: | 2019-10-11 | | Release date: | 2020-11-18 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.38 Å) | | Cite: | Thrombin in Complex with a D-Phe-Pro-p-phenol derivative
To Be Published
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6T4A
 | | Thrombin in Complex with a D-Phe-Pro-p-aminopyridine derivative | | Descriptor: | (2~{S})-1-[(2~{R})-2-azanyl-3-phenyl-propanoyl]-~{N}-[(6-azanylpyridin-3-yl)methyl]pyrrolidine-2-carboxamide, 2-acetamido-2-deoxy-beta-D-glucopyranose, GLYCEROL, ... | | Authors: | Ngo, K, Collins, C, Heine, A, Klebe, G. | | Deposit date: | 2019-10-13 | | Release date: | 2020-05-13 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.31 Å) | | Cite: | Protein-Induced Change in Ligand Protonation during Trypsin and Thrombin Binding: Hint on Differences in Selectivity Determinants of Both Proteins?
J.Med.Chem., 63, 2020
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6T54
 | | Thrombin in Complex with a D-Phe-Pro-2-bromothiophene Derivative | | Descriptor: | (2~{S})-1-[(2~{R})-2-azanyl-3-phenyl-propanoyl]-~{N}-[(5-bromanylthiophen-2-yl)methyl]pyrrolidine-2-carboxamide, 2-acetamido-2-deoxy-beta-D-glucopyranose, DIMETHYL SULFOXIDE, ... | | Authors: | Ngo, K, Abazi, N, Heine, A, Klebe, G. | | Deposit date: | 2019-10-15 | | Release date: | 2020-11-18 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.57 Å) | | Cite: | Thrombin in Complex with a D-Phe-Pro-2-bromothiophene Derivative
To Be Published
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6T52
 | | Thrombin in Complex with a D-Phe-Pro-imidazole derivative | | Descriptor: | (2~{S})-1-[(2~{R})-2-azanyl-3-phenyl-propanoyl]-~{N}-[2-(1~{H}-imidazol-4-yl)ethyl]pyrrolidine-2-carboxamide, 2-acetamido-2-deoxy-beta-D-glucopyranose, DIMETHYL SULFOXIDE, ... | | Authors: | Ngo, K, Abazi, N, Heine, A, Klebe, G. | | Deposit date: | 2019-10-15 | | Release date: | 2020-11-18 | | Last modified: | 2024-01-31 | | Method: | X-RAY DIFFRACTION (1.45 Å) | | Cite: | Thrombin in Complex with a D-Phe-Pro-imidazole derivative
To Be Published
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6SY3
 | | Cationic Trypsin in Complex with a D-DiPhe-Pro-pyridine derivative | | Descriptor: | (2~{S})-1-[(2~{R})-2-azanyl-3,3-diphenyl-propanoyl]-~{N}-(pyridin-4-ylmethyl)pyrrolidine-2-carboxamide, CALCIUM ION, Cationic Trypsin, ... | | Authors: | Ngo, K, Heine, A, Klebe, G. | | Deposit date: | 2019-09-27 | | Release date: | 2020-05-13 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (0.95 Å) | | Cite: | Protein-Induced Change in Ligand Protonation during Trypsin and Thrombin Binding: Hint on Differences in Selectivity Determinants of Both Proteins?
J.Med.Chem., 63, 2020
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6T0P
 | | Cationic Trypsin in Complex with a D-Phe-Pro-2-aminopyridine derivative | | Descriptor: | (2~{S})-1-[(2~{R})-2-azanyl-3-phenyl-propanoyl]-~{N}-[(2-azanylpyridin-4-yl)methyl]pyrrolidine-2-carboxamide, CALCIUM ION, Cationic Trypsin, ... | | Authors: | Ngo, K, Heine, A, Klebe, G. | | Deposit date: | 2019-10-03 | | Release date: | 2020-05-13 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.19 Å) | | Cite: | Protein-Induced Change in Ligand Protonation during Trypsin and Thrombin Binding: Hint on Differences in Selectivity Determinants of Both Proteins?
J.Med.Chem., 63, 2020
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6T0M
 | | Cationic Trypsin in Complex with a D-Phe-Pro-diaminopyridine derivative | | Descriptor: | (2~{S})-1-[(2~{R})-2-azanyl-3-phenyl-propanoyl]-~{N}-[[2,6-bis(azanyl)pyridin-4-yl]methyl]pyrrolidine-2-carboxamide, CALCIUM ION, Cationic trypsin, ... | | Authors: | Ngo, K, Heine, A, Klebe, G. | | Deposit date: | 2019-10-03 | | Release date: | 2020-05-13 | | Last modified: | 2024-01-24 | | Method: | X-RAY DIFFRACTION (1.51 Å) | | Cite: | Protein-Induced Change in Ligand Protonation during Trypsin and Thrombin Binding: Hint on Differences in Selectivity Determinants of Both Proteins?
J.Med.Chem., 63, 2020
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7D5E
 | | Left-handed G-quadruplex containing two bulges | | Descriptor: | 2xBulge-LHG4motif, POTASSIUM ION, SODIUM ION, ... | | Authors: | Das, P, Maity, A, Ngo, K.H, Winnerdy, F.R, Bakalar, B, Mechulam, Y, Schmitt, E, Phan, A.T. | | Deposit date: | 2020-09-25 | | Release date: | 2021-02-10 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (1.296 Å) | | Cite: | Bulges in left-handed G-quadruplexes.
Nucleic Acids Res., 49, 2021
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7D5D
 | | Left-handed G-quadruplex containing one bulge | | Descriptor: | 1xBulge-LHG4motif, POTASSIUM ION, SPERMINE | | Authors: | Das, P, Ngo, K.H, Winnerdy, F.R, Maity, A, Bakalar, B, Mechulam, Y, Schmitt, E, Phan, A.T. | | Deposit date: | 2020-09-25 | | Release date: | 2021-02-10 | | Last modified: | 2023-11-29 | | Method: | X-RAY DIFFRACTION (1.18 Å) | | Cite: | Bulges in left-handed G-quadruplexes.
Nucleic Acids Res., 49, 2021
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7D5F
 | | Left-handed G-quadruplex containing 3 bulges | | Descriptor: | 3xBulge-LHG4motif | | Authors: | Winnerdy, F.R, Das, P, Ngo, K.H, Maity, A, Bakalar, B, Mechulam, Y, Schmitt, E, Phan, A.T. | | Deposit date: | 2020-09-25 | | Release date: | 2021-02-10 | | Last modified: | 2023-06-14 | | Method: | SOLUTION NMR | | Cite: | Bulges in left-handed G-quadruplexes.
Nucleic Acids Res., 49, 2021
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